Messages

1

General Questions and Answers / Equlibrium fermi level for two-probe systems

« on: June 24, 2009, 14:34 »

I am considering a two-probe system where an open shell molecule is included in the central region. My question is how the equilibrium Fermi level is calculated for sytems where up-spin and down-spin eloectrons are not same in number.

Thankyou in advance,
Bidisa Das

2

General Questions and Answers / Re: Smearing the I-V curve

« on: April 7, 2009, 14:08 »

I am also getting some well defined and some not so well defined peaks in my I-V curve for a two-probe system with a molecule in between. I am finding it difficult to interpret the peaks. The transmission spectrum though have very sharp peaks near Fermi energy.
Anyone has a clue why this may happen. Molecule in between the eletrodes are fixed so conformation change is not allowed.

I attach the I-V curves for three systems in a series.

Thankyou for any replies.

Bidisa

3

General Questions and Answers / Overestimation of conductance values of OPE, OPV etc

« on: March 19, 2009, 14:18 »

I would like to know if there is any paper which says why theoretically calculated values of conductances of  simple molecules like OPE or OPV are orders of magnitude higher than experimental( J. AM. CHEM. SOC. 2008, 130, 1080-1084) values? Have anyone calculated conductance values which compare better with experiments?

Thanking you in advance,

Bidisa